N-[1-[3-(3,3-dimethylbut-1-enyl)isoquinolin-6-yl]ethyl]-N-methyl-1-[2-(2-propan-2-ylhexanoylamino)propanoyl]diazinane-3-carboxamide

C35H53N5O3 — CID 123480288

About N-[1-[3-(3,3-dimethylbut-1-enyl)isoquinolin-6-yl]ethyl]-N-methyl-1-[2-(2-propan-2-ylhexanoylamino)propanoyl]diazinane-3-carboxamide

N-[1-[3-(3,3-dimethylbut-1-enyl)isoquinolin-6-yl]ethyl]-N-methyl-1-[2-(2-propan-2-ylhexanoylamino)propanoyl]diazinane-3-carboxamide (PubChem CID 123480288) has the molecular formula C35H53N5O3 and a molecular weight of 591.84 g/mol. Its IUPAC name is N-[1-[3-(3,3-dimethylbut-1-enyl)isoquinolin-6-yl]ethyl]-N-methyl-1-[2-(2-propan-2-ylhexanoylamino)propanoyl]diazinane-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3-(3,3-dimethylbut-1-enyl)isoquinolin-6-yl]ethyl]-N-methyl-1-[2-(2-propan-2-ylhexanoylamino)propanoyl]diazinane-3-carboxamide
• PubChem CID: 123480288
• Molecular Formula: C35H53N5O3
• Molecular Weight: 591.84 g/mol
• Exact Mass: 591.41
• IUPAC Name: N-[1-[3-(3,3-dimethylbut-1-enyl)isoquinolin-6-yl]ethyl]-N-methyl-1-[2-(2-propan-2-ylhexanoylamino)propanoyl]diazinane-3-carboxamide
• SMILES: CCCCC(C(=O)NC(C)C(=O)N1CCCC(C(=O)N(C)C(C)c2ccc3cnc(C=CC(C)(C)C)cc3c2)N1)C(C)C
• InChI: InChI=1S/C35H53N5O3/c1-10-11-13-30(23(2)3)32(41)37-24(4)33(42)40-19-12-14-31(38-40)34(43)39(9)25(5)26-15-16-27-22-36-29(21-28(27)20-26)17-18-35(6,7)8/h15-18,20-25,30-31,38H,10-14,19H2,1-9H3,(H,37,41)
• InChIKey: SMJBBCVSOCOFJN-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.84
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3,3-dimethylbut-1-enyl)isoquinolin-6-yl]ethyl]-N-methyl-1-[2-(2-propan-2-ylhexanoylamino)propanoyl]diazinane-3-carboxamide?

The IUPAC name of N-[1-[3-(3,3-dimethylbut-1-enyl)isoquinolin-6-yl]ethyl]-N-methyl-1-[2-(2-propan-2-ylhexanoylamino)propanoyl]diazinane-3-carboxamide (CID 123480288) is N-[1-[3-(3,3-dimethylbut-1-enyl)isoquinolin-6-yl]ethyl]-N-methyl-1-[2-(2-propan-2-ylhexanoylamino)propanoyl]diazinane-3-carboxamide.

What is the SMILES notation for N-[1-[3-(3,3-dimethylbut-1-enyl)isoquinolin-6-yl]ethyl]-N-methyl-1-[2-(2-propan-2-ylhexanoylamino)propanoyl]diazinane-3-carboxamide?

The canonical SMILES for N-[1-[3-(3,3-dimethylbut-1-enyl)isoquinolin-6-yl]ethyl]-N-methyl-1-[2-(2-propan-2-ylhexanoylamino)propanoyl]diazinane-3-carboxamide is CCCCC(C(=O)NC(C)C(=O)N1CCCC(C(=O)N(C)C(C)c2ccc3cnc(C=CC(C)(C)C)cc3c2)N1)C(C)C.

What is the InChIKey of N-[1-[3-(3,3-dimethylbut-1-enyl)isoquinolin-6-yl]ethyl]-N-methyl-1-[2-(2-propan-2-ylhexanoylamino)propanoyl]diazinane-3-carboxamide?

The InChIKey is SMJBBCVSOCOFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N5O3/c1-10-11-13-30(23(2)3)32(41)37-24(4)33(42)40-19-12-14-31(38-40)34(43)39(9)25(5)26-15-16-27-22-36-29(21-28(27)20-26)17-18-35(6,7)8/h15-18,20-25,30-31,38H,10-14,19H2,1-9H3,(H,37,41).

What are the key properties of N-[1-[3-(3,3-dimethylbut-1-enyl)isoquinolin-6-yl]ethyl]-N-methyl-1-[2-(2-propan-2-ylhexanoylamino)propanoyl]diazinane-3-carboxamide?

N-[1-[3-(3,3-dimethylbut-1-enyl)isoquinolin-6-yl]ethyl]-N-methyl-1-[2-(2-propan-2-ylhexanoylamino)propanoyl]diazinane-3-carboxamide has a molecular weight of 591.84 g/mol, XLogP of 6.28, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(3,3-dimethylbut-1-enyl)isoquinolin-6-yl]ethyl]-N-methyl-1-[2-(2-propan-2-ylhexanoylamino)propanoyl]diazinane-3-carboxamide is sourced from PubChem (CID 123480288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).